ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide

C20H30N4O2S — CID 144599994

IUPACethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide
SMILESCC.CNc1sc2c(c1C(N)=O)CCNCC2.Cc1ccc(NC=O)cc1
InChIInChI=1S/C10H15N3OS.C8H9NO.C2H6/c1-12-10-8(9(11)14)6-2-4-13-5-3-7(6)15-10;1-7-2-4-8(5-3-7)9-6-10;1-2/h12-13H,2-5H2,1H3,(H2,11,14);2-6H,1H3,(H,9,10);1-2H3
InChIKeyDIVCTEILJCSCCU-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.17
Rot. Bonds4

About ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide

ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide (PubChem CID 144599994) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide.

Molecular Properties

Compound Nameethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide
PubChem CID144599994
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Nameethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide
SMILESCC.CNc1sc2c(c1C(N)=O)CCNCC2.Cc1ccc(NC=O)cc1
InChIInChI=1S/C10H15N3OS.C8H9NO.C2H6/c1-12-10-8(9(11)14)6-2-4-13-5-3-7(6)15-10;1-7-2-4-8(5-3-7)9-6-10;1-2/h12-13H,2-5H2,1H3,(H2,11,14);2-6H,1H3,(H,9,10);1-2H3
InChIKeyDIVCTEILJCSCCU-UHFFFAOYSA-N
XLogP3.17
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 70843901
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane
CID 144600007
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 144599979
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
6-ethyl-2-formamido-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3-carboxamide
CID 129172315
2-[(3,5-dichlorophenyl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 71080269
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
2-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2079938
2-[(3-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3962171

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide?
The IUPAC name of ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide (CID 144599994) is ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide.
What is the SMILES notation for ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide?
The canonical SMILES for ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide is CC.CNc1sc2c(c1C(N)=O)CCNCC2.Cc1ccc(NC=O)cc1.
What is the InChIKey of ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide?
The InChIKey is DIVCTEILJCSCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS.C8H9NO.C2H6/c1-12-10-8(9(11)14)6-2-4-13-5-3-7(6)15-10;1-7-2-4-8(5-3-7)9-6-10;1-2/h12-13H,2-5H2,1H3,(H2,11,14);2-6H,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide?
ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide has a molecular weight of 390.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide is sourced from PubChem (CID 144599994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).