tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate

C24H32F2N6O3S2 — CID 156696388

IUPACtert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
SMILESCn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)OC(C)(C)C)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C24H32F2N6O3S2/c1-24(2,3)35-23(34)30-21-18(20(33)27-11-12-5-6-12)14-9-13(7-8-16(14)37-21)28-22(36)29-17-10-15(19(25)26)31-32(17)4/h10,12-13,19H,5-9,11H2,1-4H3,(H,27,33)(H,30,34)(H2,28,29,36)/t13-/m0/s1
InChIKeyDEVZDVPDCVIPKH-ZDUSSCGKSA-N
MW554.69 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate (PubChem CID 156696388) has the molecular formula C24H32F2N6O3S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
PubChem CID156696388
Molecular FormulaC24H32F2N6O3S2
Molecular Weight554.69 g/mol
Exact Mass554.19
IUPAC Nametert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
SMILESCn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)OC(C)(C)C)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C24H32F2N6O3S2/c1-24(2,3)35-23(34)30-21-18(20(33)27-11-12-5-6-12)14-9-13(7-8-16(14)37-21)28-22(36)29-17-10-15(19(25)26)31-32(17)4/h10,12-13,19H,5-9,11H2,1-4H3,(H,27,33)(H,30,34)(H2,28,29,36)/t13-/m0/s1
InChIKeyDEVZDVPDCVIPKH-ZDUSSCGKSA-N
XLogP4.75
TPSA109.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate (CID 156696388) is tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate is Cn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)OC(C)(C)C)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The InChIKey is DEVZDVPDCVIPKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H32F2N6O3S2/c1-24(2,3)35-23(34)30-21-18(20(33)27-11-12-5-6-12)14-9-13(7-8-16(14)37-21)28-22(36)29-17-10-15(19(25)26)31-32(17)4/h10,12-13,19H,5-9,11H2,1-4H3,(H,27,33)(H,30,34)(H2,28,29,36)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 156696388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).