(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate

C22H28ClN3O4S2 — CID 70893677

IUPAC(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate
SMILESCOC[C@@H]1C[C@@H](NC(=O)Oc2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)C(C)CN(C)CC2
InChIInChI=1S/C22H28ClN3O4S2/c1-13-10-25(2)7-6-14-8-17(31-20(13)14)21(27)26-11-15(9-16(26)12-29-3)24-22(28)30-19-5-4-18(23)32-19/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,24,28)/t13?,15-,16+/m1/s1
InChIKeyPWLVPLMNDLKIKF-CZVYVAOFSA-N
MW498.07 g/mol
LogP4.07
Rot. Bonds5

About (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate

(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 70893677) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate
PubChem CID70893677
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC Name(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate
SMILESCOC[C@@H]1C[C@@H](NC(=O)Oc2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)C(C)CN(C)CC2
InChIInChI=1S/C22H28ClN3O4S2/c1-13-10-25(2)7-6-14-8-17(31-20(13)14)21(27)26-11-15(9-16(26)12-29-3)24-22(28)30-19-5-4-18(23)32-19/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,24,28)/t13?,15-,16+/m1/s1
InChIKeyPWLVPLMNDLKIKF-CZVYVAOFSA-N
XLogP4.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate (CID 70893677) is (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate is COC[C@@H]1C[C@@H](NC(=O)Oc2ccc(Cl)s2)CN1C(=O)c1cc2c(s1)C(C)CN(C)CC2.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PWLVPLMNDLKIKF-CZVYVAOFSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-13-10-25(2)7-6-14-8-17(31-20(13)14)21(27)26-11-15(9-16(26)12-29-3)24-22(28)30-19-5-4-18(23)32-19/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,24,28)/t13?,15-,16+/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate?
(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 498.07 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70893677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).