N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide

C21H29N3O2S2 — CID 8928905

IUPACN-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
InChIInChI=1S/C21H29N3O2S2/c1-3-8-24(10-14-5-6-14)18(25)12-27-11-17-22-20(26)19-15-7-4-13(2)9-16(15)28-21(19)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,26)/t13-/m0/s1
InChIKeyQDGQRGKTOQBEAQ-ZDUSSCGKSA-N
MW419.62 g/mol
LogP3.99
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide

N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide (PubChem CID 8928905) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide
PubChem CID8928905
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC NameN-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
InChIInChI=1S/C21H29N3O2S2/c1-3-8-24(10-14-5-6-14)18(25)12-27-11-17-22-20(26)19-15-7-4-13(2)9-16(15)28-21(19)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,26)/t13-/m0/s1
InChIKeyQDGQRGKTOQBEAQ-ZDUSSCGKSA-N
XLogP3.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 8783883
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide
CID 8928879
N-methyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-phenylacetamide
CID 8928844
(7S)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928866
(7R)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928865
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 8928901
N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928867
N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928893
(7S)-2-[(4-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928911
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8928861
(7S)-2-[[[(2S)-2-hydroxypropyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98630196
N-(3-fluorophenyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928895

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide (CID 8928905) is N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide is CCCN(CC1CC1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3.
What is the InChIKey of N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide?
The InChIKey is QDGQRGKTOQBEAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-3-8-24(10-14-5-6-14)18(25)12-27-11-17-22-20(26)19-15-7-4-13(2)9-16(15)28-21(19)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,26)/t13-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide?
N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide has a molecular weight of 419.62 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 8928905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).