benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate

C24H17N3O4S2 — CID 123835456

IUPACbenzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate
SMILESN#Cc1noc(C#Cc2cc3sc(C4(CO)CC4)cc3s2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H17N3O4S2/c25-12-17-22(26-23(29)30-13-15-4-2-1-3-5-15)18(31-27-17)7-6-16-10-19-20(32-16)11-21(33-19)24(14-28)8-9-24/h1-5,10-11,28H,8-9,13-14H2,(H,26,29)
InChIKeyJEJYONMIUUHOIW-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.99
Rot. Bonds5

About benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate

benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 123835456) has the molecular formula C24H17N3O4S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate
PubChem CID123835456
Molecular FormulaC24H17N3O4S2
Molecular Weight475.55 g/mol
Exact Mass475.07
IUPAC Namebenzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate
SMILESN#Cc1noc(C#Cc2cc3sc(C4(CO)CC4)cc3s2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H17N3O4S2/c25-12-17-22(26-23(29)30-13-15-4-2-1-3-5-15)18(31-27-17)7-6-16-10-19-20(32-16)11-21(33-19)24(14-28)8-9-24/h1-5,10-11,28H,8-9,13-14H2,(H,26,29)
InChIKeyJEJYONMIUUHOIW-UHFFFAOYSA-N
XLogP4.99
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate with MolForge

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Related Compounds

1-[2-[2-[3-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 71266726
1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 71266112
1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 89448690
1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 89448600
1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 71266588
1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 123382436
1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
CID 71266146
benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 157073784
benzyl N-[4-cyano-2-(trifluoromethyl)-1,3-oxazol-5-yl]carbamate
CID 137347580
1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 71265262
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 89448562

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate (CID 123835456) is benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate is N#Cc1noc(C#Cc2cc3sc(C4(CO)CC4)cc3s2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is JEJYONMIUUHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S2/c25-12-17-22(26-23(29)30-13-15-4-2-1-3-5-15)18(31-27-17)7-6-16-10-19-20(32-16)11-21(33-19)24(14-28)8-9-24/h1-5,10-11,28H,8-9,13-14H2,(H,26,29).
What are the key properties of benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate?
benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 123835456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).