(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide

C27H31ClN4O4S — CID 156870260

IUPAC(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCO2)[C@H]2CCC[C@H]2NC1=O
InChIInChI=1S/C27H31ClN4O4S/c1-34-25-19(28)7-3-9-21(25)32-27(37)23-24(18-6-2-8-20(18)31-26(23)33)30-13-16-10-11-29-14-22(16)36-15-17-5-4-12-35-17/h3,7,9-11,14,17-18,20,30H,2,4-6,8,12-13,15H2,1H3,(H,31,33)(H,32,37)/t17-,18-,20+/m0/s1
InChIKeyHPUKXHAAZBOXDK-CMKODMSKSA-N
MW543.09 g/mol
LogP4.38
Rot. Bonds9

About (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide

(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide (PubChem CID 156870260) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
PubChem CID156870260
Molecular FormulaC27H31ClN4O4S
Molecular Weight543.09 g/mol
Exact Mass542.18
IUPAC Name(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCO2)[C@H]2CCC[C@H]2NC1=O
InChIInChI=1S/C27H31ClN4O4S/c1-34-25-19(28)7-3-9-21(25)32-27(37)23-24(18-6-2-8-20(18)31-26(23)33)30-13-16-10-11-29-14-22(16)36-15-17-5-4-12-35-17/h3,7,9-11,14,17-18,20,30H,2,4-6,8,12-13,15H2,1H3,(H,31,33)(H,32,37)/t17-,18-,20+/m0/s1
InChIKeyHPUKXHAAZBOXDK-CMKODMSKSA-N
XLogP4.38
TPSA93.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide (CID 156870260) is (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide is COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCO2)[C@H]2CCC[C@H]2NC1=O.
What is the InChIKey of (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is HPUKXHAAZBOXDK-CMKODMSKSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-34-25-19(28)7-3-9-21(25)32-27(37)23-24(18-6-2-8-20(18)31-26(23)33)30-13-16-10-11-29-14-22(16)36-15-17-5-4-12-35-17/h3,7,9-11,14,17-18,20,30H,2,4-6,8,12-13,15H2,1H3,(H,31,33)(H,32,37)/t17-,18-,20+/m0/s1.
What are the key properties of (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 543.09 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 156870260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).