(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide

C22H17N5OS2 — CID 41083741

IUPAC(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
SMILESC[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C22H17N5OS2/c1-14(20(28)27-21-15(13-23)11-12-29-21)30-22-25-18-10-6-5-9-17(18)19(26-22)24-16-7-3-2-4-8-16/h2-12,14H,1H3,(H,27,28)(H,24,25,26)/t14-/m0/s1
InChIKeyOPIKJLZJGMSRJN-AWEZNQCLSA-N
MW431.55 g/mol
LogP5.43
Rot. Bonds6

About (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide

(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide (PubChem CID 41083741) has the molecular formula C22H17N5OS2 and a molecular weight of 431.55 g/mol. Its IUPAC name is (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
PubChem CID41083741
Molecular FormulaC22H17N5OS2
Molecular Weight431.55 g/mol
Exact Mass431.09
IUPAC Name(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
SMILESC[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C22H17N5OS2/c1-14(20(28)27-21-15(13-23)11-12-29-21)30-22-25-18-10-6-5-9-17(18)19(26-22)24-16-7-3-2-4-8-16/h2-12,14H,1H3,(H,27,28)(H,24,25,26)/t14-/m0/s1
InChIKeyOPIKJLZJGMSRJN-AWEZNQCLSA-N
XLogP5.43
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 41236618
N-(3-cyanothiophen-2-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 40766768
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 46640249
(2R)-N-(3-cyanothiophen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 41208482
(2R)-N-(3-cyanothiophen-2-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 32540398
(2S)-N-(3-cyanothiophen-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 8972326
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
N-(2,6-difluorophenyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylpropanamide
CID 51237233
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 8539017
(2R)-N-(3-cyanothiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8006101
(2R)-N-(3-cyanothiophen-2-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952256
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide (CID 41083741) is (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide is C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1sccc1C#N.
What is the InChIKey of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
The InChIKey is OPIKJLZJGMSRJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17N5OS2/c1-14(20(28)27-21-15(13-23)11-12-29-21)30-22-25-18-10-6-5-9-17(18)19(26-22)24-16-7-3-2-4-8-16/h2-12,14H,1H3,(H,27,28)(H,24,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide has a molecular weight of 431.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide is sourced from PubChem (CID 41083741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).