2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C33H47N7O7S2 — CID 167638051

IUPAC2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1cc2c(N)nccc2s1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCc1cc2c(N)nccc2s1
InChIInChI=1S/C17H23N3O3S.C8H9N3S.C8H15NO4/c1-10(20-16(22)23-17(2,3)4)13(21)6-5-11-9-12-14(24-11)7-8-19-15(12)18;9-4-5-3-6-7(12-5)1-2-11-8(6)10;1-5(6(10)11)9-7(12)13-8(2,3)4/h7-10H,5-6H2,1-4H3,(H2,18,19)(H,20,22);1-3H,4,9H2,(H2,10,11);5H,1-4H3,(H,9,12)(H,10,11)/t10-;;5-/m0.0/s1
InChIKeyOTKUKDLOCDTLRQ-ISEAHLLXSA-N
MW717.92 g/mol
LogP5.61
Rot. Bonds8

About 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167638051) has the molecular formula C33H47N7O7S2 and a molecular weight of 717.92 g/mol. Its IUPAC name is 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167638051
Molecular FormulaC33H47N7O7S2
Molecular Weight717.92 g/mol
Exact Mass717.30
IUPAC Name2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1cc2c(N)nccc2s1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCc1cc2c(N)nccc2s1
InChIInChI=1S/C17H23N3O3S.C8H9N3S.C8H15NO4/c1-10(20-16(22)23-17(2,3)4)13(21)6-5-11-9-12-14(24-11)7-8-19-15(12)18;9-4-5-3-6-7(12-5)1-2-11-8(6)10;1-5(6(10)11)9-7(12)13-8(2,3)4/h7-10H,5-6H2,1-4H3,(H2,18,19)(H,20,22);1-3H,4,9H2,(H2,10,11);5H,1-4H3,(H,9,12)(H,10,11)/t10-;;5-/m0.0/s1
InChIKeyOTKUKDLOCDTLRQ-ISEAHLLXSA-N
XLogP5.61
TPSA234.87 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 55.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167638051) is 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1cc2c(N)nccc2s1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCc1cc2c(N)nccc2s1.
What is the InChIKey of 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OTKUKDLOCDTLRQ-ISEAHLLXSA-N. The full InChI is InChI=1S/C17H23N3O3S.C8H9N3S.C8H15NO4/c1-10(20-16(22)23-17(2,3)4)13(21)6-5-11-9-12-14(24-11)7-8-19-15(12)18;9-4-5-3-6-7(12-5)1-2-11-8(6)10;1-5(6(10)11)9-7(12)13-8(2,3)4/h7-10H,5-6H2,1-4H3,(H2,18,19)(H,20,22);1-3H,4,9H2,(H2,10,11);5H,1-4H3,(H,9,12)(H,10,11)/t10-;;5-/m0.0/s1.
What are the key properties of 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 717.92 g/mol, XLogP of 5.61, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167638051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).