6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate

C48H52N8O6S4 — CID 157463213

IUPAC6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)C(=O)CCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.NCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1
InChIInChI=1S/C29H34N4O5S2.C19H18N4OS2/c1-29(2,3)38-28(37)33-20(10-11-34)21(35)9-5-16-4-8-19-23(12-16)40-27-25(19)26(30-15-31-27)32-18-7-6-17-13-24(36)39-22(17)14-18;20-8-10-1-4-13-15(5-10)26-19-17(13)18(21-9-22-19)23-12-3-2-11-6-16(24)25-14(11)7-12/h6-7,14-16,20,34H,4-5,8-13H2,1-3H3,(H,33,37)(H,30,31,32);2-3,7,9-10H,1,4-6,8,20H2,(H,21,22,23)/t16?,20-;/m0./s1
InChIKeyBUEBKGABMHVHIZ-NEXUVNJBSA-N
MW965.26 g/mol
LogP9.01
Rot. Bonds12

About 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate

6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate (PubChem CID 157463213) has the molecular formula C48H52N8O6S4 and a molecular weight of 965.26 g/mol. Its IUPAC name is 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate.

Molecular Properties

Compound Name6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate
PubChem CID157463213
Molecular FormulaC48H52N8O6S4
Molecular Weight965.26 g/mol
Exact Mass964.29
IUPAC Name6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)C(=O)CCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.NCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1
InChIInChI=1S/C29H34N4O5S2.C19H18N4OS2/c1-29(2,3)38-28(37)33-20(10-11-34)21(35)9-5-16-4-8-19-23(12-16)40-27-25(19)26(30-15-31-27)32-18-7-6-17-13-24(36)39-22(17)14-18;20-8-10-1-4-13-15(5-10)26-19-17(13)18(21-9-22-19)23-12-3-2-11-6-16(24)25-14(11)7-12/h6-7,14-16,20,34H,4-5,8-13H2,1-3H3,(H,33,37)(H,30,31,32);2-3,7,9-10H,1,4-6,8,20H2,(H,21,22,23)/t16?,20-;/m0./s1
InChIKeyBUEBKGABMHVHIZ-NEXUVNJBSA-N
XLogP9.01
TPSA211.41 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.26
LogP ≤ 59.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate?
The IUPAC name of 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate (CID 157463213) is 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate.
What is the SMILES notation for 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate?
The canonical SMILES for 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)CCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.NCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.
What is the InChIKey of 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate?
The InChIKey is BUEBKGABMHVHIZ-NEXUVNJBSA-N. The full InChI is InChI=1S/C29H34N4O5S2.C19H18N4OS2/c1-29(2,3)38-28(37)33-20(10-11-34)21(35)9-5-16-4-8-19-23(12-16)40-27-25(19)26(30-15-31-27)32-18-7-6-17-13-24(36)39-22(17)14-18;20-8-10-1-4-13-15(5-10)26-19-17(13)18(21-9-22-19)23-12-3-2-11-6-16(24)25-14(11)7-12/h6-7,14-16,20,34H,4-5,8-13H2,1-3H3,(H,33,37)(H,30,31,32);2-3,7,9-10H,1,4-6,8,20H2,(H,21,22,23)/t16?,20-;/m0./s1.
What are the key properties of 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate?
6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate has a molecular weight of 965.26 g/mol, XLogP of 9.01, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(aminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1-benzothiophen-2-one;tert-butyl N-[(3S)-1-hydroxy-4-oxo-6-[4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]hexan-3-yl]carbamate is sourced from PubChem (CID 157463213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).