(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C20H20N6O2S2 — CID 40813010

IUPAC(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C20H20N6O2S2/c1-12(18(27)22-19-16(11-21)15-5-3-4-6-17(15)30-19)29-20-23-24-25-26(20)13-7-9-14(28-2)10-8-13/h7-10,12H,3-6H2,1-2H3,(H,22,27)/t12-/m0/s1
InChIKeyRDWHKSLENWCMKL-LBPRGKRZSA-N
MW440.55 g/mol
LogP3.60
Rot. Bonds6

About (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 40813010) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID40813010
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C20H20N6O2S2/c1-12(18(27)22-19-16(11-21)15-5-3-4-6-17(15)30-19)29-20-23-24-25-26(20)13-7-9-14(28-2)10-8-13/h7-10,12H,3-6H2,1-2H3,(H,22,27)/t12-/m0/s1
InChIKeyRDWHKSLENWCMKL-LBPRGKRZSA-N
XLogP3.60
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41111691
(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618684
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 24601583
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9292494
ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4847636
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26650884
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2648954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 40813010) is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is RDWHKSLENWCMKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-12(18(27)22-19-16(11-21)15-5-3-4-6-17(15)30-19)29-20-23-24-25-26(20)13-7-9-14(28-2)10-8-13/h7-10,12H,3-6H2,1-2H3,(H,22,27)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 440.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 40813010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).